ID: ALA2216820
Chembl Id: CHEMBL2216820
PubChem CID: 11188271
Max Phase: Preclinical
Molecular Formula: C19H14BrNOS
Molecular Weight: 384.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CSC(c2cccc3ccccc23)N1c1ccc(Br)cc1
Standard InChI: InChI=1S/C19H14BrNOS/c20-14-8-10-15(11-9-14)21-18(22)12-23-19(21)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,19H,12H2
Standard InChI Key: DVVURTCQIYFAKI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 384.30 | Molecular Weight (Monoisotopic): 382.9979 | AlogP: 5.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -0.98 |
| 1. Jain AK, Vaidya A, Ravichandran V, Kashaw SK, Agrawal RK.. (2012) Recent developments and biological activities of thiazolidinone derivatives: a review., 20 (11): [PMID:22546204] [10.1016/j.bmc.2012.03.069] |
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